Basic information about inhibitors

IPAD-DB ID	D00021
Name	Rifamycin SV
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 3 7 H 4 7 N O 1 2
Molecular Weight	697.8 g/mol
IUPAC Name	[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
InChI	InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
InChIKey	HJYYPODYNSCCOU-ODRIEIDWSA-N
Canonical SMILES	CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
PubChem CID	6324616
DrugBank Accession Number	DB11753
CAS Registry Number	6998-60-3

Biological activity data

Ki	-
EC50	-
IC50	31.64 ± 10.34 μM (Aβ42 oligomers)
Inhibition	0.7 ± 1% (Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 oligomers  and fibrils
Effects
Research Models	In vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	697.77
Hac(Computed by SwissADME)	50
Volume(Computed by ADMETlab 2.0)	701.761
Density(Computed by ADMETlab 2.0)	0.994
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	36
Flexibility(Computed by ADMETlab 2.0)	0.083
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-3.573
LogD(Computed by ADMETlab 2.0)	1.464

ADMET properties

logP(Computed by ADMETlab 2.0)	3.59
TPSA(Computed by SwissADME)	201.31
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.68

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17